N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine

C11H12N4O2 — CID 55109637

IUPACN-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cnc[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-15(17)11-3-1-9(2-4-11)5-12-6-10-7-13-8-14-10/h1-4,7-8,12H,5-6H2,(H,13,14)
InChIKeyWCAKCBRLGNCQKV-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.61
Rot. Bonds5

About N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine

N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine (PubChem CID 55109637) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
PubChem CID55109637
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cnc[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-15(17)11-3-1-9(2-4-11)5-12-6-10-7-13-8-14-10/h1-4,7-8,12H,5-6H2,(H,13,14)
InChIKeyWCAKCBRLGNCQKV-UHFFFAOYSA-N
XLogP1.61
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
4-[(1H-imidazol-5-ylmethylamino)methyl]benzamide
CID 62999360
1-(4-cyclopropylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 79984096
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
CID 62761580
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
N-(1H-imidazol-5-ylmethyl)-1-(4-pyrrolidin-1-ylphenyl)methanamine
CID 63001032
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
1-(6-chloro-3-pyridinyl)-N-(1H-imidazol-5-ylmethyl)methanamine;hydrochloride
CID 115607264
N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 63000950
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine (CID 55109637) is N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2cnc[nH]2)cc1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine?
The InChIKey is WCAKCBRLGNCQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-15(17)11-3-1-9(2-4-11)5-12-6-10-7-13-8-14-10/h1-4,7-8,12H,5-6H2,(H,13,14).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine?
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine has a molecular weight of 232.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 55109637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).